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- ChemComp-QP8: tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin... -

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Basic information

EntryDatabase: PDB chemical components / ID: QP8
NameName: tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate
Synonyms: ~{tert}-butyl 4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate

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Chemical information

Composition
Formula: C19H25N5O3 / Number of atoms: 52 / Formula weight: 371.434 / Formal charge: 0
Others

6zs4

Type: non-polymer / PDB classification: HETAIN / Three letter code: QP8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZS4
History
Create componentJul 15, 2020
Initial releaseOct 7, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(C)OC(=O)N1CCN(CC1)c2cc(nnc2N)c3ccccc3O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CCN(CC1)c2cc(nnc2N)c3ccccc3O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N1CCN(CC1)c2cc(nnc2N)c3ccccc3O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CCN(CC1)c2cc(nnc2N)c3ccccc3O

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InChI

InChI 1.03InChI=1S/C19H25N5O3/c1-19(2,3)27-18(26)24-10-8-23(9-11-24)15-12-14(21-22-17(15)20)13-6-4-5-7-16(13)25/h4-7,12,25H,8-11H2,1-3H3,(H2,20,22)

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InChIKey

InChI 1.03AQTNUGRRZDRZIA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zs4:
Crystal structure of the fifth bromodomain of human protein polybromo-1 in complex with tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate

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